1-benzyl-5-nitroindazole

C28H22N6O4 — CID 139048397

IUPAC1-benzyl-5-nitroindazole
SMILESO=[N+]([O-])c1ccc2c(cnn2Cc2ccccc2)c1.O=[N+]([O-])c1ccc2c(cnn2Cc2ccccc2)c1
InChIInChI=1S/2C14H11N3O2/c2*18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11/h2*1-9H,10H2
InChIKeyGVXBKNQLDIAPFC-UHFFFAOYSA-N
MW506.52 g/mol
LogP5.99
Rot. Bonds6

About 1-benzyl-5-nitroindazole

1-benzyl-5-nitroindazole (PubChem CID 139048397) has the molecular formula C28H22N6O4 and a molecular weight of 506.52 g/mol. Its IUPAC name is 1-benzyl-5-nitroindazole.

Molecular Properties

Compound Name1-benzyl-5-nitroindazole
PubChem CID139048397
Molecular FormulaC28H22N6O4
Molecular Weight506.52 g/mol
Exact Mass506.17
IUPAC Name1-benzyl-5-nitroindazole
SMILESO=[N+]([O-])c1ccc2c(cnn2Cc2ccccc2)c1.O=[N+]([O-])c1ccc2c(cnn2Cc2ccccc2)c1
InChIInChI=1S/2C14H11N3O2/c2*18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11/h2*1-9H,10H2
InChIKeyGVXBKNQLDIAPFC-UHFFFAOYSA-N
XLogP5.99
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5-nitro-2H-indazole
CID 97550
1-(2-methylphenyl)-4,6-dinitro-1H-indazole
CID 3932660
6-nitro-2-(3-nitrophenyl)-2H-indazole
CID 4413334
1-methyl-5-nitro-3-phenyl-1H-indazole
CID 2986335
2-benzyl-5-nitro-2H-indazole
CID 4653102
1-Methyl-5-nitro-1H-indazole
CID 280211
Methyl-(5-nitro-indol-1-yl)-pyridin-4-yl-amine
CID 10635585
2-Ethyl-4-nitro-2H-indazole
CID 10987078
1-ethyl-4-nitro-1H-indazole
CID 59548701
4,6-dinitro-1-(4-nitrophenyl)-1H-indazole
CID 3996802
5-Nitro-2-phenylindazole
CID 2866090
N,N-Dimethyl-2-(5-nitro-1H-indazol-1-yl)ethan-1-amine--hydrogen chloride (1/1)
CID 215739

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-nitroindazole?
The IUPAC name of 1-benzyl-5-nitroindazole (CID 139048397) is 1-benzyl-5-nitroindazole.
What is the SMILES notation for 1-benzyl-5-nitroindazole?
The canonical SMILES for 1-benzyl-5-nitroindazole is O=[N+]([O-])c1ccc2c(cnn2Cc2ccccc2)c1.O=[N+]([O-])c1ccc2c(cnn2Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-5-nitroindazole?
The InChIKey is GVXBKNQLDIAPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11N3O2/c2*18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11/h2*1-9H,10H2.
What are the key properties of 1-benzyl-5-nitroindazole?
1-benzyl-5-nitroindazole has a molecular weight of 506.52 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-nitroindazole is sourced from PubChem (CID 139048397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).